GENERAL INFO

Title: 000266909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -496.274633221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0398 2.3724 0.0997 2.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7190 -60.1018 -61.2298 -0.9628 -0.7733 1.1427

JOB |

Energies

Energy Value Units
SCF Done: -496.274678077 Eh
Zero-point correction 0.203492 Eh
Thermal correction to Energy 0.216100 Eh
Thermal correction to Enthalpy 0.217044 Eh
Thermal correction to Gibbs Free Energy 0.163969 Eh
Sum of electronic and zero-point Energies -496.071186 Eh
Sum of electronic and thermal Energies -496.058579 Eh
Sum of electronic and thermal Enthalpies -496.057634 Eh
Sum of electronic and thermal Free Energies -496.110709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7331 2.2224 -0.4021 2.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2666 -58.6950 -61.5600 -3.6004 -1.0631 1.4877

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